(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid

C16H23NO4 — CID 61174129

IUPAC(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCOc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-12(3)15(16(19)20)17-14(18)8-9-21-13-7-5-6-11(2)10-13/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJEXOGYISDUSIJM-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.38
Rot. Bonds8

About (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid

(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid (PubChem CID 61174129) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
PubChem CID61174129
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
SMILESCCC(C)C(NC(=O)CCOc1cccc(C)c1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-12(3)15(16(19)20)17-14(18)8-9-21-13-7-5-6-11(2)10-13/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJEXOGYISDUSIJM-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
N-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 107860093
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid (CID 61174129) is (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid is CCC(C)C(NC(=O)CCOc1cccc(C)c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid?
The InChIKey is JEXOGYISDUSIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-12(3)15(16(19)20)17-14(18)8-9-21-13-7-5-6-11(2)10-13/h5-7,10,12,15H,4,8-9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid?
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 61174129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).